methyl N-[1-[2-[5-[4-[5-[[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]amino]-1,3-thiazole-4-carbonyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C38H48N10O7S — CID 76527364

About methyl N-[1-[2-[5-[4-[5-[[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]amino]-1,3-thiazole-4-carbonyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[1-[2-[5-[4-[5-[[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]amino]-1,3-thiazole-4-carbonyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 76527364) has the molecular formula C38H48N10O7S and a molecular weight of 788.93 g/mol. Its IUPAC name is methyl N-[1-[2-[5-[4-[5-[[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]amino]-1,3-thiazole-4-carbonyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[2-[5-[4-[5-[[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]amino]-1,3-thiazole-4-carbonyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 76527364
• Molecular Formula: C38H48N10O7S
• Molecular Weight: 788.93 g/mol
• Exact Mass: 788.34
• IUPAC Name: methyl N-[1-[2-[5-[4-[5-[[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]amino]-1,3-thiazole-4-carbonyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)NC(C(=O)N1CCCC1c1ncc(Nc2scnc2C(=O)c2ccc(-c3cnc(C4CCCN4C(=O)C(NC(=O)OC)C(C)C)[nH]3)cc2)[nH]1)C(C)C
• InChI: InChI=1S/C38H48N10O7S/c1-20(2)28(45-37(52)54-5)35(50)47-15-7-9-25(47)32-39-17-24(42-32)22-11-13-23(14-12-22)31(49)30-34(56-19-41-30)44-27-18-40-33(43-27)26-10-8-16-48(26)36(51)29(21(3)4)46-38(53)55-6/h11-14,17-21,25-26,28-29,44H,7-10,15-16H2,1-6H3,(H,39,42)(H,40,43)(H,45,52)(H,46,53)
• InChIKey: BAEKQZAMKAKUAO-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 216.63 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	788.93
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[2-[5-[4-[5-[[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]amino]-1,3-thiazole-4-carbonyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[1-[2-[5-[4-[5-[[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]amino]-1,3-thiazole-4-carbonyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 76527364) is methyl N-[1-[2-[5-[4-[5-[[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]amino]-1,3-thiazole-4-carbonyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[1-[2-[5-[4-[5-[[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]amino]-1,3-thiazole-4-carbonyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[1-[2-[5-[4-[5-[[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]amino]-1,3-thiazole-4-carbonyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)NC(C(=O)N1CCCC1c1ncc(Nc2scnc2C(=O)c2ccc(-c3cnc(C4CCCN4C(=O)C(NC(=O)OC)C(C)C)[nH]3)cc2)[nH]1)C(C)C.

What is the InChIKey of methyl N-[1-[2-[5-[4-[5-[[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]amino]-1,3-thiazole-4-carbonyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is BAEKQZAMKAKUAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H48N10O7S/c1-20(2)28(45-37(52)54-5)35(50)47-15-7-9-25(47)32-39-17-24(42-32)22-11-13-23(14-12-22)31(49)30-34(56-19-41-30)44-27-18-40-33(43-27)26-10-8-16-48(26)36(51)29(21(3)4)46-38(53)55-6/h11-14,17-21,25-26,28-29,44H,7-10,15-16H2,1-6H3,(H,39,42)(H,40,43)(H,45,52)(H,46,53).

What are the key properties of methyl N-[1-[2-[5-[4-[5-[[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]amino]-1,3-thiazole-4-carbonyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[1-[2-[5-[4-[5-[[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]amino]-1,3-thiazole-4-carbonyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 788.93 g/mol, XLogP of 5.32, 13 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[2-[5-[4-[5-[[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]amino]-1,3-thiazole-4-carbonyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 76527364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).